Crystallography Open Database

Information card for entry 7707664

Preview

Coordinates	7707664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H82 Ca F4 N2 O
Calculated formula	C71 H82 Ca F4 N2 O
Title of publication	C-H and C-F coordination of arenes in neutral alkaline earth metal complexes.
Authors of publication	McMullen, Jacob S.; Edwards, Alison J.; Hicks, Jamie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	25
Pages of publication	8685 - 8689
a	21.3549 ± 0.0014 Å
b	26.98 ± 0.0011 Å
c	22.6462 ± 0.0011 Å
α	90°
β	108.37 ± 0.006°
γ	90°
Cell volume	12382.8 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1723
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267175 (current)	2021-07-05	cif/ Updating files of 7707658, 7707659, 7707660, 7707661, 7707662, 7707663, 7707664 Original log message: Adding full bibliography for 7707658--7707664.cif.	7707664.cif
266454	2021-06-15	cif/ Adding structures of 7707658, 7707659, 7707660, 7707661, 7707662, 7707663, 7707664 via cif-deposit CGI script.	7707664.cif